Molecule SMILES: CC1(C)CCC1NC=O
Rotational constants A, B, C (GHz): 2.47318, 1.11053, 1.01381
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1328.546
Zero-point vibrational energy (Hartree): 0.193318
Internal energy at 0 K (Hartree): -404.377403
Internal energy at 298.15 K (Hartree): -404.367465
Enthalpy at 298.15 K (Hartree): -404.366521
Free energy at 298.15 K (Hartree): -404.412795
Heat capacity at 298.15 K (cal/mol K): 36.986
Atomization energy at 0 K (kcal/mol): -2069.5309570901
Atomization energy at 298.15 K (kcal/mol): -2082.8473255791
Atomization enthalpy at 298.15 K (kcal/mol): -2095.295221612
Atomization free energy at 298.15 K (kcal/mol): -1922.1203078641