Molecule SMILES: CC1(NC1C1CC1)C=O
Rotational constants A, B, C (GHz): 2.91115, 1.02646, 0.92497
Dipole moment mu (Debye): 2.3867
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1361.505
Zero-point vibrational energy (Hartree): 0.169502
Internal energy at 0 K (Hartree): -403.126561
Internal energy at 298.15 K (Hartree): -403.117101
Enthalpy at 298.15 K (Hartree): -403.116157
Free energy at 298.15 K (Hartree): -403.161396
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1912.467964426
Atomization energy at 298.15 K (kcal/mol): -1924.3071767291
Atomization enthalpy at 298.15 K (kcal/mol): -1935.569080752
Atomization free energy at 298.15 K (kcal/mol): -1778.0787544591