Molecule SMILES: CC1C2NC2C11CCO1
Rotational constants A, B, C (GHz): 2.71587, 1.50837, 1.2713
Dipole moment mu (Debye): 0.8762
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1085.523
Zero-point vibrational energy (Hartree): 0.171265
Internal energy at 0 K (Hartree): -403.085212
Internal energy at 298.15 K (Hartree): -403.076963
Enthalpy at 298.15 K (Hartree): -403.076018
Free energy at 298.15 K (Hartree): -403.118061
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1886.5210947851
Atomization energy at 298.15 K (kcal/mol): -1899.120220487
Atomization enthalpy at 298.15 K (kcal/mol): -1910.381497001
Atomization free energy at 298.15 K (kcal/mol): -1750.885651944