Molecule SMILES: CC1CC=CCC(=N)O1
Rotational constants A, B, C (GHz): 2.13291, 1.68759, 1.01574
Dipole moment mu (Debye): 2.9032
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1201.1788
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -403.165541
Internal energy at 298.15 K (Hartree): -403.156759
Enthalpy at 298.15 K (Hartree): -403.155815
Free energy at 298.15 K (Hartree): -403.199333
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1936.9282652461
Atomization energy at 298.15 K (kcal/mol): -1949.1929286511
Atomization enthalpy at 298.15 K (kcal/mol): -1960.454832674
Atomization free energy at 298.15 K (kcal/mol): -1801.8845633921