Molecule SMILES: O=C1CN2C3CC12CC3
Rotational constants A, B, C (GHz): 3.3865, 1.46999, 1.44564
Dipole moment mu (Debye): 3.1496
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 977.9419
Zero-point vibrational energy (Hartree): 0.149088
Internal energy at 0 K (Hartree): -401.871563
Internal energy at 298.15 K (Hartree): -401.864695
Enthalpy at 298.15 K (Hartree): -401.863751
Free energy at 298.15 K (Hartree): -401.902611
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1752.797044358
Atomization energy at 298.15 K (kcal/mol): -1764.485654501
Atomization enthalpy at 298.15 K (kcal/mol): -1774.561566514
Atomization free energy at 298.15 K (kcal/mol): -1629.40241958