Molecule SMILES: CC1C2CC1(C2)C(N)=O
Rotational constants A, B, C (GHz): 2.47009, 1.43742, 1.18597
Dipole moment mu (Debye): 3.3197
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1141.4615
Zero-point vibrational energy (Hartree): 0.171059
Internal energy at 0 K (Hartree): -403.137527
Internal energy at 298.15 K (Hartree): -403.128332
Enthalpy at 298.15 K (Hartree): -403.127388
Free energy at 298.15 K (Hartree): -403.172612
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1919.3492281201
Atomization energy at 298.15 K (kcal/mol): -1931.3547303081
Atomization enthalpy at 298.15 K (kcal/mol): -1942.616634331
Atomization free energy at 298.15 K (kcal/mol): -1785.1168954031