Molecule SMILES: O=C1CN2C3CC3CC12
Rotational constants A, B, C (GHz): 3.02345, 1.59426, 1.39856
Dipole moment mu (Debye): 2.1315
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 977.7835
Zero-point vibrational energy (Hartree): 0.149347
Internal energy at 0 K (Hartree): -401.930668
Internal energy at 298.15 K (Hartree): -401.923566
Enthalpy at 298.15 K (Hartree): -401.922622
Free energy at 298.15 K (Hartree): -401.962481
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1789.885963803
Atomization energy at 298.15 K (kcal/mol): -1801.4277368401
Atomization enthalpy at 298.15 K (kcal/mol): -1811.503648853
Atomization free energy at 298.15 K (kcal/mol): -1666.9713834101